[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate

C20H19F2NO3S — CID 46519159

IUPAC[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate
SMILESCC(OC(=O)c1ccc(SC(F)F)cc1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C20H19F2NO3S/c1-13(18(24)23-12-4-6-14-5-2-3-7-17(14)23)26-19(25)15-8-10-16(11-9-15)27-20(21)22/h2-3,5,7-11,13,20H,4,6,12H2,1H3
InChIKeyLLYCPFFRQDTVLI-UHFFFAOYSA-N
MW391.44 g/mol
LogP4.53
Rot. Bonds5

About [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate

[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate (PubChem CID 46519159) has the molecular formula C20H19F2NO3S and a molecular weight of 391.44 g/mol. Its IUPAC name is [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Name[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate
PubChem CID46519159
Molecular FormulaC20H19F2NO3S
Molecular Weight391.44 g/mol
Exact Mass391.11
IUPAC Name[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate
SMILESCC(OC(=O)c1ccc(SC(F)F)cc1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C20H19F2NO3S/c1-13(18(24)23-12-4-6-14-5-2-3-7-17(14)23)26-19(25)15-8-10-16(11-9-15)27-20(21)22/h2-3,5,7-11,13,20H,4,6,12H2,1H3
InChIKeyLLYCPFFRQDTVLI-UHFFFAOYSA-N
XLogP4.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate with MolForge

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Related Compounds

[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 29246718
[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 41213578
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 2661473
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate
CID 2661512
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18157994
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 43044511
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate
CID 46797055
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647011
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7889723
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 2661530
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 42927970
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834867

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate?
The IUPAC name of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate (CID 46519159) is [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate.
What is the SMILES notation for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate?
The canonical SMILES for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate is CC(OC(=O)c1ccc(SC(F)F)cc1)C(=O)N1CCCc2ccccc21.
What is the InChIKey of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate?
The InChIKey is LLYCPFFRQDTVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO3S/c1-13(18(24)23-12-4-6-14-5-2-3-7-17(14)23)26-19(25)15-8-10-16(11-9-15)27-20(21)22/h2-3,5,7-11,13,20H,4,6,12H2,1H3.
What are the key properties of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate?
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate has a molecular weight of 391.44 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate is sourced from PubChem (CID 46519159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).